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CHEBI:169847 - 3,4-Dicaffeoyl-1,5-quinolactone

ChEBI IDCHEBI:169847
ChEBI Name3,4-Dicaffeoyl-1,5-quinolactone
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H22O11
Net Charge0
Average Mass498.440
Monoisotopic Mass498.11621
SMILES[H][C@@]12C[C@@](O)(C[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O2
InChIInChI=1S/C25H22O11/c26-15-5-1-13(9-17(15)28)3-7-21(30)34-19-11-25(33)12-20(35-24(25)32)23(19)36-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,33H,11-12H2/b7-3+,8-4+/t19-,20-,23-,25+/m1/s1
InChIKeyZLYIWYCHNAZAQI-PSEXTPKNSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
3,4-Dicaffeoyl-1,5-quinolactone (CHEBI:169847) is a hydroxycinnamic acid (CHEBI:24689)
IUPAC Name 
[(1R,3R,4R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Manual XrefsDatabases
HMDB0029291HMDB
30776762ChemSpider